Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes

被引：0

作者：

Gu, C ^{[1
]}

Yu, YX ^{[1
]}

Gao, GH ^{[1
]}

机构：

[1] Tsing Hua Univ, Dept Chem Engn, Beijing 100084, Peoples R China

来源：

HYDROGEN ENERGY PROGRESS XIII, VOLS 1 AND 2, PROCEEDINGS | 2000年

关键词：

molecular simulation; hydrogen adsorption; single-walled carbon nanotubes;

D O I：

暂无

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

The adsorption of hydrogen gas into single-walled carbon nanotubes (SWNTs) is studied by computer simulation. Hydrogen-hydrogen and hydrogencarbon interactions are both modeled with Lennard-Jones potential. Hydrogen-carbon interactions are integrated over the whole nanotube to get molecule-wall interactions. Grand canonical Monte Carlo simulation is used in calculation. Four adsorption isotherms of different tube diameters at 293K and one adsorption curve of different van der Waals (VDW) distances are displayed. Finally, the influence on adsorption of different SWNTs' diameters and VDW distances are discussed.

引用

页码：1342 / 1346

页数：5

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